General Information of the Compound
| Compound ID |
CP0382967
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| Compound Name |
N-[[2-(2-ethoxy-5-fluorophenyl)cyclopropyl]methyl]-N-ethyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
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| Structure |
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| Formula |
C26H34ClFN4OS
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| Molecular Weight |
505.103
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| Canonical SMILES |
Cl.CCOc1ccc(F)cc1C1CC1CN(CC)CCCSc1nnc(-c2ccccc2)n1C
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| InChI |
InChI=1S/C26H33FN4OS.ClH/c1-4-31(18-20-16-22(20)23-17-21(27)12-13-24(23)32-5-2)14-9-15-33-26-29-28-25(30(26)3)19-10-7-6-8-11-19;/h6-8,10-13,17,20,22H,4-5,9,14-16,18H2,1-3H3;1H
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| InChIKey |
IETMHRUDOYHWHO-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01195, D(1A) dopamine receptor
Protein ID: PT01169, D(1B) dopamine receptor
Protein ID: PT01161, D(4) dopamine receptor